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velutinoside IV

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 9123b3f3-4c82-456e-8066-af3c5f9d1d07
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)OC5C(C(C(CO5)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O
InChI InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-20(39)23(13-18)48-3)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)22(12-17)47-2/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-/m0/s1
InChI Key AAOCXZJHLNLFPJ-TYWVLQCLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H48O19
Molecular Weight 784.80 g/mol
Exact Mass 784.27897930 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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CHEMBL234135

2D Structure

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2D Structure of velutinoside IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7145 71.45%
Caco-2 - 0.8903 89.03%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6426 64.26%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7282 72.82%
P-glycoprotein inhibitior + 0.6180 61.80%
P-glycoprotein substrate + 0.6053 60.53%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.9032 90.32%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.9329 93.29%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.8030 80.30%
CYP inhibitory promiscuity - 0.8857 88.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6961 69.61%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9883 98.83%
Acute Oral Toxicity (c) III 0.7815 78.15%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding - 0.6561 65.61%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.6658 66.58%
Aromatase binding - 0.4903 49.03%
PPAR gamma + 0.7366 73.66%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3739 37.39%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.93% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.93% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.24% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.21% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.88% 86.92%
CHEMBL2581 P07339 Cathepsin D 92.05% 98.95%
CHEMBL3194 P02766 Transthyretin 90.28% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.36% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.76% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.34% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.00% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.68% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.80% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.50% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.36% 91.71%
CHEMBL4208 P20618 Proteasome component C5 81.36% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.50% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Marrubium velutinum

Cross-Links

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PubChem 44429865
LOTUS LTS0102206
wikiData Q104908249